engleski

Additivity of proton affinities in disubstituted naphthalenes

It is shown, by the MP2(fc)/6-31G**//HF/6-31G*+ZPE(HF/6-31G*) theoretical model and subsequent use of homodesmic reactions, that the absolute proton affinities in disubstituted naphthalenes involving F and CN substituents satisfy the simple additivity rule, which was previously found to hold in polysubstituted benzenes, the average absolute error being close to 1 kcal mol(-1), The origin of the remarkable additivity of substituent effects in determining proton affinities in substituted aromatics and the variations in the values are briefly discussed.

proton affinities; additivity; disubstituted naphthalenes

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